1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C20H15Cl2NO5 — CID 5276977

IUPAC1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H15Cl2NO5/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-23(16)7-6-17(24)25/h1-5,9-10H,6-8H2,(H,24,25)(H,27,28)
InChIKeyYUKIZQHXWJBIDQ-UHFFFAOYSA-N
MW420.25 g/mol
LogP4.07
Rot. Bonds6

About 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 5276977) has the molecular formula C20H15Cl2NO5 and a molecular weight of 420.25 g/mol. Its IUPAC name is 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID5276977
Molecular FormulaC20H15Cl2NO5
Molecular Weight420.25 g/mol
Exact Mass419.03
IUPAC Name1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C20H15Cl2NO5/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-23(16)7-6-17(24)25/h1-5,9-10H,6-8H2,(H,24,25)(H,27,28)
InChIKeyYUKIZQHXWJBIDQ-UHFFFAOYSA-N
XLogP4.07
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 5276977) is 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YUKIZQHXWJBIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO5/c21-15-3-1-2-12(18(15)22)8-11-4-5-16-13(9-11)19(26)14(20(27)28)10-23(16)7-6-17(24)25/h1-5,9-10H,6-8H2,(H,24,25)(H,27,28).
What are the key properties of 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 420.25 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 5276977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).